CID 49373

Sodium 5-isobutyl-5-(methylthiomethyl)barbiturate

Structural Information

Molecular Formula
C10H16N2O3S
SMILES
CC(C)CC1(C(=O)NC(=O)NC1=O)CSC
InChI
InChI=1S/C10H16N2O3S/c1-6(2)4-10(5-16-3)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKey
RMGNGUADFVLCHO-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-5-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.08817 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.095446 152.6
[M+Na]+ 267.077388 159.5
[M-H]- 243.080894 150.4
[M+NH4]+ 262.121993 168.6
[M+K]+ 283.051328 155.6
[M+H-H2O]+ 227.085430 147.4
[M+HCOO]- 289.086371 161.7
[M+CH3COO]- 303.102021 187.1
[M+Na-2H]- 265.062836 151.9
[M]+ 244.08762142 151.3
[M]- 244.08871858 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.